Back to Search
Molecule
Diethyl Malonate
CAS: 105-53-3 · C7H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 105-53-3
- Molecular Formula
- C7H12O4
- Molecular Mass
- 160.17 g/mol
Identifiers
CAS Registry Number
105-53-3
SMILES
CCOC(=O)CC(=O)OCC
InChI Key
IYXGSMUGOJNHAZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
Names and Synonyms
- Diethyl Malonate Common Name
- Propanedioic acid, 1,3-diethyl ester Synonym
- Malonic acid, diethyl ester Synonym
- Propanedioic acid, diethyl ester Synonym
- Carbethoxyacetic ester Synonym
- Dicarbethoxymethane Synonym
- Diethyl malonate Synonym
- Diethyl propanedioate Synonym
- Ethyl malonate Synonym
- Methanedicarboxylic acid diethyl ester Synonym
- Diethyl propane-1,3-dioate Synonym
- NSC 136903 Synonym
- NSC 8864 Synonym
- Malonate diethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.16899999999998 g/mol | RDKit | |
| 160.169 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.04460 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diethyl_malonate | CAS Common Chemistry |
| Boiling Point | 200 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IYXGSMUGOJNHAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -50 °C | CAS Common Chemistry |
| Name | Diethyl malonate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 0.5027 | RDKit |
| Molar Refractivity | 37.883 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 160.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 160.17 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O4.
